ethyl (2E)-2-(hydroxymethylidene)-3-oxobutanoate

C7H10O4 — CID 11073689

IUPACethyl (2E)-2-(hydroxymethylidene)-3-oxobutanoate
SMILESCCOC(=O)/C(=C/O)C(C)=O
InChIInChI=1S/C7H10O4/c1-3-11-7(10)6(4-8)5(2)9/h4,8H,3H2,1-2H3/b6-4+
InChIKeyAAXNKHCNRGLLAA-GQCTYLIASA-N
MW158.15 g/mol
LogP0.58
Rot. Bonds3

About ethyl (2E)-2-(hydroxymethylidene)-3-oxobutanoate

ethyl (2E)-2-(hydroxymethylidene)-3-oxobutanoate (PubChem CID 11073689) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is ethyl (2E)-2-(hydroxymethylidene)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2E)-2-(hydroxymethylidene)-3-oxobutanoate
PubChem CID11073689
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Nameethyl (2E)-2-(hydroxymethylidene)-3-oxobutanoate
SMILESCCOC(=O)/C(=C/O)C(C)=O
InChIInChI=1S/C7H10O4/c1-3-11-7(10)6(4-8)5(2)9/h4,8H,3H2,1-2H3/b6-4+
InChIKeyAAXNKHCNRGLLAA-GQCTYLIASA-N
XLogP0.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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ethyl (Z)-2-acetyl-4-methylhex-2-enoate
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ethyl (2E)-2-(hydroxymethylidene)-4-methylsulfanyl-3-oxobutanoate
CID 21059172
CID 159689459
CID 159689459
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ethyl (2Z)-3-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]butanoate
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ethyl 2-(butoxymethylidene)-3-oxobutanoate
CID 71429406
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CID 58713915

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(hydroxymethylidene)-3-oxobutanoate?
The IUPAC name of ethyl (2E)-2-(hydroxymethylidene)-3-oxobutanoate (CID 11073689) is ethyl (2E)-2-(hydroxymethylidene)-3-oxobutanoate.
What is the SMILES notation for ethyl (2E)-2-(hydroxymethylidene)-3-oxobutanoate?
The canonical SMILES for ethyl (2E)-2-(hydroxymethylidene)-3-oxobutanoate is CCOC(=O)/C(=C/O)C(C)=O.
What is the InChIKey of ethyl (2E)-2-(hydroxymethylidene)-3-oxobutanoate?
The InChIKey is AAXNKHCNRGLLAA-GQCTYLIASA-N. The full InChI is InChI=1S/C7H10O4/c1-3-11-7(10)6(4-8)5(2)9/h4,8H,3H2,1-2H3/b6-4+.
What are the key properties of ethyl (2E)-2-(hydroxymethylidene)-3-oxobutanoate?
ethyl (2E)-2-(hydroxymethylidene)-3-oxobutanoate has a molecular weight of 158.15 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(hydroxymethylidene)-3-oxobutanoate is sourced from PubChem (CID 11073689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).